ulfa Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate By scripts.iucr.org Published On :: 2019-07-12 In the title compound, C14H14ClFN2O2S, the dihydropyrimidine ring adopts a shallow-boat conformation and subtends a dihedral angle of 81.91 (17)° with the phenyl ring. In the crystal, N—H⋯O, N—H⋯S and C—H⋯F hydrogen bonds and C—H⋯π interactions are found. Full Article text
ulfa Bis(4-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-3-ido-κ2S2,N)(4-phenyl-1,3-thiazole-2-thiolato-κS2)bismuth By scripts.iucr.org Published On :: 2020-01-28 The title compound, [Bi(C9H6NS2)3], was prepared by reacting BiCl3 and 2-mercapto-4-phenylthiazole (LH) at room temperature in a stoichiometric ratio of 1:4. The molecular structure reveals a slightly distorted square-pyramidal environment around the BiIII atom. Two of the three monoanionic ligands L− coordinate in an N,S-bidentate mode, while one shows a monodentate mode through an S atom. There are no significant intermolecular interactions present in the crystal. Full Article text
ulfa 2-(Octadecylsulfanyl)-1,3-thiazole By scripts.iucr.org Published On :: 2020-02-11 The title compound, C21H39NS2, crystallizes with two molecules in the asymmetric unit, both having a linear 18-carbon alkyl chain bound through a thioether group. No π–π stacking or hydrogen bonding is observed. The orientation of the alkyl chains facilitates intermolecular interactions between te chains. The structure is metrically orthorhombic but crystallizes in the monoclinic space group P21 and was found to be twinned by pseudomerohedry (emulating orthorhombic symmetry) and by inversion. The twin factions refined to 0.37 (4), 0.13 (4), 0.31 (5), and 0.19 (4). Full Article text
ulfa 2,2'-[Methylenebis(sulfanediyl)]bis(pyridine 1-oxide) By scripts.iucr.org Published On :: 2020-02-11 The title compound, C11H10N2O2S2, crystallizes with one complete molecule in the asymmetric unit. In the crystal, weak hydrogen bonding is observed between the N-oxide moieties and several C—H units. Full Article text
ulfa Bis(3-methyl-1-propyl-1H-imidazol-3-ium) bis(4,6-disulfanidyl-4,6-disulfanylidene-1,2,3,5,4,6-tetrathiadiphosphinane-κ3S2,S4,S6)nickel By scripts.iucr.org Published On :: 2020-04-24 The title salt, (PMIM)2[Ni(P2S8)2] (PMIM = 3-methyl-1-propyl-1H-imidazol-3-ium, C7H13N2+), consists of a nickel–thiophosphate anion charge-balanced by a pair of crystallographically independent PMIM cations. It crystallizes in the monoclinic space group P21/n. The structure exhibits the known [Ni(P2S8)2]2− anion with two unique imidazolium cations in the asymmetric unit. Whereas one PMIM cation is well ordered, the other is disordered over two orientations with refined occupancies of 0.798 (2) and 0.202 (2). The salt was prepared directly from the elements in the ionic liquid [PMIM]CF3SO3. Whereas one of the PMIM cations is well behaved (it does not exhibit disorder even in the propyl side chain), the other is found in two overlapping positions. The refined occupancies for the two orientations are roughly 80:20. Here, too, there appears to be little disorder in the propyl arm. Full Article text
ulfa 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry By scripts.iucr.org Published On :: 2019-05-17 The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromophenyl)sulfanyl, benzaldehyde and methoxy residues: crystal symmetry generates a racemic mixture. A twist in the molecule is evident about the methine-C—C(carbonyl) bond as evidenced by the O—C—C—O torsion angle of −20.8 (7)°. The dihedral angle between the bromobenzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supramolecular chains as a result of methyl- and methine-C—H⋯O(carbonyl) interactions. The chains assemble into a three-dimensional architecture without directional interactions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent interaction plots and interaction energy calculations. These point to the importance of weaker H⋯H and C—H⋯C interactions in the consolidation of the structure. Full Article text
ulfa Crystal structure of bis(μ-{2-[(5-bromo-2-oxidobenzylidene)amino]ethyl}sulfanido-κ3N,O,S){2,2'-[(3,4-dithiahexane-1,6-diyl)bis(nitrilomethanylylidene)]bis(4-bromophenolato)-κ4O,N,N',O By scripts.iucr.org Published On :: 2019-05-24 The title binuclear CoIII complex, [Co2(C9H8BrNOS)2(C18H16Br2N2O2S2)]·C3H7NO, with a Schiff base ligand formed in situ from cysteamine (2-aminoethanethiol) and 5-bromosalicylaldehyde crystallizes in the space group P21. It was found that during the synthesis the ligand undergoes spontaneous oxidation, forming the new ligand H2L' having an S—S bond. Thus, the asymmetric unit consists of one Co2(L)2(L') molecule and one DMF solvent molecule. Each CoIII ion has a slightly distorted octahedral S2N2O2 coordination geometry. In the crystal, the components are linked into a three-dimensional network by several S⋯ Br, C⋯ Br, C—H⋯Br, short S⋯C (essentially shorter than the sum of the van der Waals radii for the atoms involved) contacts as well by weak C—H⋯O hydrogen bonds. The crystal studied was refined as an inversion twin. Full Article text
ulfa Crystal structure of N,N'-bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide By scripts.iucr.org Published On :: 2019-05-31 The title compound, C22H22N2O4S2, was synthesized by the reaction of 1,4,5,8-naphthalenetetracarboxylic dianhydride with 3-(methylsulfanyl)propylamine. The whole molecule is generated by an inversion operation of the asymmetric unit. This molecule has an anti form with the terminal methylthiopropyl groups above and below the aromatic diimide plane, where four intramolecular C—H⋯O and C—H⋯S hydrogen bonds are present and the O⋯H⋯S angle is 100.8°. DFT calculations revealed slight differences between the solid state and gas phase structures. In the crystal, C—H⋯O and C—H⋯S hydrogen bonds link the molecules into chains along the [2overline20] direction. adjacent chains are interconnected by π–π interactions, forming a two-dimensional network parallel to the (001) plane. Each two-dimensional layer is further packed in an ABAB sequence along the c-axis direction. Hirshfeld surface analysis shows that van der Waals interactions make important contributions to the intermolecular contacts. The most important contacts found in the Hirshfeld surface analysis are H⋯H (44.2%), H⋯O/O⋯H (18.2%), H⋯C/C⋯H (14.4%), and H⋯S/S⋯H (10.2%). Full Article text
ulfa Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloro By scripts.iucr.org Published On :: 2019-07-12 The crystal structure of the title compound, [Ni(C63H31F10N5S2)]·xCH2Cl2 (x > 1/2), consists of Ni–porphyrin complexes that are located in general positions and dichloromethane solvent molecules that are disordered around centers of inversion. The NiII ions are in a square-pyramidal (CN5) coordination, with four porphyrin N atoms in the equatorial and a pyridine N atom in the apical position and are shifted out of the porphyrine N4 plane towards the coordinating pyridine N atom. The pyridine substituent is not exactly perpendicular to the N4 plane with an angle of intersection between the planes planes of 80.48 (6)°. The dichloromethane solvent molecules are hydrogen bonded to one of the four porphyrine N atoms. Two complexes are linked into dimers by two symmetry-equivalent C—H⋯S hydrogen bonds. These dimers are closely packed, leading to cavities in which additional dichloromethane solvent molecules are embedded. These solvent molecules are disordered and because no reasonable split model was found, the data were corrected for disordered solvent using the PLATON SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. Full Article text
ulfa Crystal structure of tetra-μ-acetato-bis[(5-amino-2-methylsulfanyl-1,3,4-thiadiazole-κN1)copper(II)] By scripts.iucr.org Published On :: 2019-07-23 The reaction of 2-methylthio-5-amino-1,3,4-thiadiazole (Me-SNTD; C3H5N3S2) with copper(II) acetate monohydrate [Cu(OAc)2·H2O; C4H8CuO5] resulted in the formation of the title binuclear compound, [Cu2(C2H3O2)4(C3H5N3S2)2] or [Cu2(OAc)4(Me-SNTD)2]. The structure has triclinic (P overline{1}) symmetry with a crystallographic inversion centre located at the midpoint of the line connecting the Cu atoms in the dimer. These two Cu atoms of the dimer [Cu⋯Cu = 2.6727 (6) Å] are held together by four carboxylate groups. Each Cu atom is further coordinated to the N atom of an Me-SNTD molecule and exhibits a Jahn–Teller-distorted octahedral geometry. The dimers are connected into infinite chains by hydrogen bonds between the NH (Me-SNTD) and the carboxylate groups of neighbouring molecules, generating an R22(12) ring motif. The molecules are further linked by C—H⋯π interactions between the thiadiazole rings and the methyl groups of the acetate units. Full Article text
ulfa Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole By scripts.iucr.org Published On :: 2019-08-23 The title compound, C11H9F3N4S, was synthesized from 2-(trifluoromethyl)aniline by a multi-step reaction. It crystallizes in the non-centrosymmetric space group Pna21, with one molecule in the asymmetric unit, and is constructed from a pair of aromatic rings [2-(trifluoromethyl)phenyl and tetrazole], which are twisted by 76.8 (1)° relative to each other because of significant steric hindrance of the trifluoromethyl group at the ortho position of the benzene ring. In the crystal, very weak C—H⋯N and C—H⋯F hydrogen bonds and aromatic π–π stacking interactions link the molecules into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis, as well as interaction energy calculations, were performed. Full Article text
ulfa Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(4-methylpyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloro By scripts.iucr.org Published On :: 2019-09-27 The title compound, [Ni(C64H33F10N5S2)]·xCH2Cl2, consists of discrete NiII porphyrin complexes, in which the five-coordinate NiII cations are in a distorted square-pyramidal coordination geometry. The four porphyrin nitrogen atoms are located in the basal plane of the pyramid, whereas the pyridine N atom is in the apical position. The porphyrin plane is strongly distorted and the NiII cation is located above this plane by 0.241 (3) Å and shifted in the direction of the coordinating pyridine nitrogen atom. The pyridine ring is not perpendicular to the N4 plane of the porphyrin moiety, as observed for related compounds. In the crystal, the complexes are linked via weak C—H⋯F hydrogen bonds into zigzag chains propagating in the [001] direction. Within this arrangement cavities are formed, in which highly disordered dichloromethane solvate molecules are located. No reasonable structural model could be found to describe this disorder and therefore the contribution of the solvent to the electron density was removed using the SQUEEZE option in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. Full Article text
ulfa Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide By scripts.iucr.org Published On :: 2019-09-27 In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N—H⋯O and N—H⋯N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H⋯O hydrogen bonds link the molecules into inversion dimers with R22(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H⋯π and π–π-stacking interactions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H⋯H (39.3%), C⋯H/H⋯C (18.0%), O⋯H/H⋯O (15.6) and S⋯H/H⋯S (10.2%) interactions. Full Article text
ulfa Synthesis and crystal structure of (E)-2-({2-[azaniumylidene(methylsulfanyl)methyl]hydrazinylidene}methyl)benzene-1,4-diol hydrogen sulfate By scripts.iucr.org Published On :: 2019-10-29 The title molecular salt, C9H12N3O2S+·HSO4−, was obtained through the protonation of the azomethine N atom in a sulfuric acid medium. The crystal comprises two entities, a thiosemicarbazide cation and a hydrogen sulfate anion. The cation is essentially planar and is further stabilized by a strong intramolecular O—H⋯N hydrogen bond. In the crystal, a three-dimensional network is established through O—H⋯O and N—H⋯O hydrogen bonds. A weak intermolecular C—H⋯O hydrogen bond is also observed. The hydrogen sulfate anion exhibits disorder over two sets of sites and was modelled with refined occupancies of 0.501 (6) and 0.499 (6). Full Article text
ulfa Crystal structure of 4,6-dimethyl-2-[(2,3,4,6-tetra-O-acetyl-β-d-galactopyranosyl)sulfanyl]pyrimidine By scripts.iucr.org Published On :: 2019-11-05 Full Article text
ulfa Synthesis and crystal structure of (E)-1,2-bis[2-(methylsulfanyl)phenyl]diazene By scripts.iucr.org Published On :: 2019-10-31 The title compound, C14H14N2S2, was obtained by transmetallation of 2,2'-bis(trimethylstannyl)azobenzene with methyl lithium, and subsequent quenching with dimethyl disulfide. The asymmetric unit comprises two half-molecules, the other halves being completed by inversion symmetry at the midpoint of the azo group. The two molecules show only slight differences with respect to N=N, S—N and aromatic C=C bonds or angles. Hirshfeld surface analysis reveals that except for one weak H⋯S interaction, intermolecular interactions are dominated by van der Waals forces only. Full Article text
ulfa The varied structures of cobalt(II)–pyridine (py)–sulfate: [Co(SO4)(py)4]n, [Co2(SO4)2(py)6]n, and [Co3(SO4)3(py)11]n By scripts.iucr.org Published On :: 2019-11-19 The solid-state structures of two cobalt–pyridine–sulfate compounds, namely catena-poly[[tetrakis(pyridine-κN)cobalt(II)]-μ-sulfato-κ2O:O'], [Co(SO4)(C5H5N)4]n, (1), and catena-poly[[tetrakis(pyridine-κN)cobalt(II)]-μ-sulfato-κ3O:O',O''-[bis(pyridine-κN)cobalt(II)]-μ-sulfato-κ3O,O':O'']n, [Co2(SO4)2(C5H5N)6]n, (2), are reported. Compound (1) displays a polymeric structure, with infinite chains of CoII cations adopting octahedral N4O2 coordination environments that involve four pyridine ligands and two bridging sulfate ions. Compound (2) is also polymeric with infinite chains of CoII cations. The first Co center has an octahedral N4O2 coordination environment that involves four pyridine ligands and two bridging sulfate ligands. The second Co center has an octahedral N2O4 coordination environment that involves two pyridine ligands and two bridging sulfate ions that chelate the Co atom. The structure of (2) was refined as a two-component inversion twin. Full Article text
ulfa (E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis By scripts.iucr.org Published On :: 2020-01-17 The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°]. The n-butyl group has an extended all-trans conformation [torsion angles S—Cm—Cm—Cm = −173.2 (3)° and Cm—Cm—Cm—Cme = 180.0 (4)°; m = methylene and me = methyl]. The most prominent feature of the molecular packing is the formation of centrosymmetric eight-membered {⋯HNCS}2 synthons, as a result of thioamide-N—H⋯S(thioamide) hydrogen bonds; these are linked via methoxy-C–H⋯π(methoxybenzene) interactions to form a linear supramolecular chain propagating along the a-axis direction. An analysis of the calculated Hirshfeld surfaces and two-dimensional fingerprint plots point to the significance of H⋯H (58.4%), S⋯H/H⋯S (17.1%), C⋯H/H⋯C (8.2%) and O⋯H/H⋯O (4.9%) contacts in the packing. The energies of the most significant interactions, i.e. the N—H⋯S and C—H⋯π interactions have their most significant contributions from electrostatic and dispersive components, respectively. The energies of two other identified close contacts at close to van der Waals distances, i.e. a thione–sulfur and methoxybenzene–hydrogen contact (occurring within the chains along the a axis) and between methylene-H atoms (occurring between chains to consolidate the three-dimensional architecture), are largely dispersive in nature. Full Article text
ulfa Crystal structure of strontium thiosulfate monohydrate By scripts.iucr.org Published On :: 2020-01-17 SrS2O3·H2O was obtained from an aqueous solution of Na2S2O3 and Sr(NO3)2 and crystallizes in space group Poverline{1} with all atoms at general positions. The Sr2+ ion exhibits an [8 + 1] coordination defined by two terminal S and six O atoms of thiosulfate ions, one of the latter at a longer distance, and by one O atom of a water molecule. Two thiosulfate anions act as bidentate, four as monodentate ligands. The structure consists of mainly ionically interacting layers lying parallel to the crystallographic ab plane. The layers are connected by O—H⋯S and O—H⋯O hydrogen bonds of moderate strength. Full Article text
ulfa Structural characterization and Hirshfeld surface analysis of 2-iodo-4-(pentafluoro-λ6-sulfanyl)benzonitrile By scripts.iucr.org Published On :: 2020-01-17 The title compound, C7H3F5INS, a pentafluorosulfanyl (SF5) containing arene, was synthesized from 4-(pentafluorosulfanyl)benzonitrile and lithium tetramethylpiperidide following a variation to the standard approach, which features simple and mild conditions that allow direct access to tri-substituted SF5 intermediates that have not been demonstrated using previous methods. The molecule displays a planar geometry with the benzene ring in the same plane as its three substituents. It lies on a mirror plane perpendicular to [010] with the iodo, cyano, and the sulfur and axial fluorine atoms of the pentafluorosulfanyl substituent in the plane of the molecule. The equatorial F atoms have symmetry-related counterparts generated by the mirror plane. The pentafluorosulfanyl group exhibits a staggered fashion relative to the ring and the two hydrogen atoms ortho to the substituent. S—F bond lengths of the pentafluorosulfanyl group are unequal: the equatorial bond facing the iodo moiety has a longer distance [1.572 (3) Å] and wider angle compared to that facing the side of the molecules with two hydrogen atoms [1.561 (4) Å]. As expected, the axial S—F bond is the longest [1.582 (5) Å]. In the crystal, in-plane C—H⋯F and N⋯I interactions as well as out-of-plane F⋯C interactions are observed. According to the Hirshfeld analysis, the principal intermolecular contacts for the title compound are F⋯H (29.4%), F⋯I (15.8%), F⋯N (11.4%), F⋯F (6.0%), N⋯I (5.6%) and F⋯C (4.5%). Full Article text
ulfa Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol By scripts.iucr.org Published On :: 2020-03-03 The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized dithioether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This dithioacetal 1 crystallizes in the orthorhombic space group Pbca. The phenyl rings of the benzyl groups and that of the vanillin unit form dihedral angles of 35.38 (6) and 79.77 (6)°, respectively. The crystal structure, recorded at 100 K, displays both weak intramolecular O—H⋯O and intermolecular O—H⋯S hydrogen bonding. Full Article text
ulfa Crystal structure analysis of ethyl 3-(4-chlorophenyl)-1,6-dimethyl-4-methylsulfanyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate By scripts.iucr.org Published On :: 2020-02-25 In the title compound, C18H18ClN3O2S, the dihedral angle between the fused pyrazole and pyridine rings is 3.81 (9)°. The benzene ring forms dihedral angles of 35.08 (10) and 36.26 (9)° with the pyrazole and pyridine rings, respectively. In the crystal, weak C—H⋯O hydrogen bonds connect molecules along [100]. Full Article text
ulfa Crystal structure, Hirshfeld surface analysis and computational study of 2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide By scripts.iucr.org Published On :: 2020-03-31 In the title compound, C9H10ClNOS, the amide functional group –C(=O)NH– adopts a trans conformation with the four atoms nearly coplanar. This conformation promotes the formation of a C(4) hydrogen-bonded chain propagating along the [010] direction. The central part of the molecule, including the six-membered ring, the S and N atoms, is fairly planar (r.m.s. deviation of 0.014). The terminal methyl group and the C(=O)CH2 group are slightly deviating out-of-plane while the terminal Cl atom is almost in-plane. Hirshfeld surface analysis of the title compound suggests that the most significant contacts in the crystal are H⋯H, H⋯Cl/Cl⋯H, H⋯C/C⋯H, H⋯O/O⋯H and H⋯S/S⋯H. π–π interactions between inversion-related molecules also contribute to the crystal packing. DFT calculations have been performed to optimize the structure of the title compound using the CAM-B3LYP functional and the 6–311 G(d,p) basis set. The theoretical absorption spectrum of the title compound was calculated using the TD–DFT method. The analysis of frontier orbitals revealed that the π–π* electronic transition was the major contributor to the absorption peak in the electronic spectrum. Full Article text
ulfa Crystal structure of (R,S)-2-hydroxy-4-(methylsulfanyl)butanoic acid By scripts.iucr.org Published On :: 2020-03-17 The title compound, a major animal feed supplement, abbreviated as HMTBA and alternatively called dl-methionine hydroxy analogue, C5H10O3S, (I), was isolated in pure anhydrous monomeric form. The melting point is 302.5 K and the compound crystallizes in the monoclinic space group P21/c, with two conformationally non-equivalent molecules [(IA) and (IB)] in the asymmetric unit. The crystal structure is formed by alternating polar and non-polar layers running along the bc plane and features an extensive hydrogen-bonding network within the polar layers. The Hirshfeld surface analysis revealed a significant contribution of non-polar H⋯H and H⋯S interactions to the packing forces for both molecules. Full Article text
ulfa Synthesis and crystal structures of two 1,3-di(alkyloxy)-2-(methylsulfanyl)imidazolium tetrafluoridoborates By scripts.iucr.org Published On :: 2020-03-17 Two salts were prepared by methylation of the respective imidazoline-2-thione at the sulfur atom, using Meerwein's salt (trimethyloxonium tetrafluoridoborate) in CH2Cl2. 1,3-Dimethoxy-2-(methylsulfanyl)imidazolium tetrafluoridoborate (1), C6H11N2O2S+·BF4−, displays a syn conformation of its two methoxy groups relative to each other whereas the two benzyloxy groups present in 1,3-dibenzyloxy-2-(methylsulfanyl)imidazolium tetrafluoridoborate (2), C18H19N2O2S+·BF4−, adopt an anti conformation. In the molecules of 1 and 2, the methylsulfanyl group is rotated out of the plane of the respective heterocyclic ring. In both crystal structures, intermolecular interactions are dominated by C—H⋯F—B contacts, leading to three-dimensional networks. The tetrafluoridoborate counter-ion of 2 is disordered over three orientations (occupancy ratio 0.42:0.34:0.24), which are related by rotation about one of the B—F bonds. Full Article text
ulfa Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate By scripts.iucr.org Published On :: 2020-04-17 The title compound, C18H16N2O3S, was synthesized by reaction of 2-mercapto-3-phenylquinazolin-4(3H)-one with ethyl chloroacetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C—H⋯O hydrogen-bonding interactions result in the formation of columns running in the [010] direction. Two parallel columns further interact by C—H⋯O hydrogen bonds. The most important contributions to the surface contacts are from H⋯H (48.4%), C⋯H/H⋯C (21.5%) and O⋯H/H⋯O (18.7%) interactions, as concluded from a Hirshfeld analysis. Full Article text
ulfa Indanesulfamide derivatives By www.freepatentsonline.com Published On :: Tue, 28 Apr 2015 08:00:00 EDT Novel indansulfamide derivatives or a pharmaceutically acceptable salt thereof such as N-[(1S)-2,2,5,7-tetrafluoro-2,3-dihydro-1H-inden-1-yl]sulfamide, N-[(1S)-2,2,4,7-tetrafluoro-2,3-dihydro-1H-inden-1-yl]sulfamide, (+)-N-(2,2,4,6,7-pentafluoro-2,3-dihydro-1H-inden-1-yl)sulfamide, have an action of improving Seizure Severity Index (Score) in mice kindling model. Thus the compounds or the salt thereof are expected as a drug for treating epilepsy. Full Article
ulfa Process for producing acesulfame potassium By www.freepatentsonline.com Published On :: Tue, 05 May 2015 08:00:00 EDT In one embodiment, the invention relates to processes for producing acesulfame potassium. In one embodiment, the process comprises the step of reacting a first reaction mixture to form an amidosulfamic acid salt such as a trialkyl ammonium amidosulfamic acid salt. The first reaction mixture comprises sulfamic acid, an amine, and smaller amounts, if any, acetic acid, e.g., less than 1 wt % (10000 wppm). In terms of ranges, the first reaction mixture may comprise from 1 wppm to 1 wt % acetic acid. The process further comprises the step of reacting the amidosulfamic acid salt with diketene to form an acetoacetamide salt. In preferred embodiments, the amidosulfamic acid salt formation reaction is conducted at pH levels from 5.5 to 7.0. The process further comprises the step of deriving the acesulfame-K from the acetoacetamide salt. Full Article
ulfa Ethyl (2R)-2-acetamido-3-(4-methylbenzoylsulfanyl)propanoate and uses thereof By www.freepatentsonline.com Published On :: Tue, 21 Apr 2015 08:00:00 EDT A novel substituted N-acetyl-L-cysteine (NAC) derivative and methods of using this compound for the treatment of diseases and/or conditions, including but not limited to diseases and/or conditions of, or involving, the Central Nervous System (CNS), including schizophrenia adrenoleukodystrophy, mitochondrial diseases (e.g. Leigh syndrome, Alpers' disease, and MELAS), Huntington's disease, trichotillomania, HIV-associated neurocognitive disorder, hypoxic-ischemic encephalopathy, drug craving, and drug addiction. Full Article
ulfa Cement that is resistant to internal sulfate reactions and to external sulfate attacks By www.freepatentsonline.com Published On :: Tue, 19 May 2015 08:00:00 EDT The present invention relates to a novel cement which makes possible the preparation of concrete, grout or mortar which is resistant to internal sulfate reactions and to external sulfate attacks, and also the use of this cement for the preparation of concrete, grout or mortar. Full Article
ulfa Removal of hydrogen sulfide as ammonium sulfate from hydropyrolysis product vapors By www.freepatentsonline.com Published On :: Tue, 14 Oct 2014 08:00:00 EDT A system and method for processing biomass into hydrocarbon fuels that includes processing a biomass in a hydropyrolysis reactor resulting in hydrocarbon fuels and a process vapor stream and cooling the process vapor stream to a condensation temperature resulting in an aqueous stream. The aqueous stream is sent to a catalytic reactor where it is oxidized to obtain a product stream containing ammonia and ammonium sulfate. A resulting cooled product vapor stream includes non-condensable process vapors comprising H2, CH4, CO, CO2, ammonia and hydrogen sulfide. Full Article
ulfa System and method for production of granular ammonium sulfate By www.freepatentsonline.com Published On :: Tue, 10 Mar 2015 08:00:00 EDT A system for the production of ammonium sulfate granules including a pipe cross reactor (PCR) configured to contact concentrated sulfuric acid with anhydrous ammonia to produce a PCR product comprising ammonium sulfate; and a granulator fluidly connected to the PCR, whereby PCR product extracted from the PCR can be introduced into the granulator, an inlet for ammonium sulfate seed material, an ammonia sparger configured to spray liquid anhydrous ammonia directly onto a bed of ammonium sulfate granules within the granulator, a granulator vent configured for extraction of a vapor comprising unreacted ammonia from the granulator, and a granulator product outlet configured for extraction of granulator product comprising ammonium sulfate granules from the granulator. A method of producing ammonium sulfate granules is also provided. Full Article
ulfa METHOD FOR PROTECTING ARTICLE FROM SULFATE CORROSION AND ARTICLE WITH IMPROVED RESISTANCE TO SULFATE CORROSION By www.freepatentsonline.com Published On :: Thu, 29 Jun 2017 08:00:00 EDT A method for protecting a surface of an article from sulfate corrosion resulting from exposure to a sulfate containing material at an elevated temperature includes coating the surface with a nickel based material to form an anti-corrosion coating. The nickel based material includes NiO, a spinel of formulation AB2O4, or a combination thereof, wherein A includes nickel, and B includes iron or a combination of manganese and a B site dopant. Full Article
ulfa Process to produce sodium sulfate and magnesium hydroxide By www.freepatentsonline.com Published On :: Tue, 25 Feb 2014 08:00:00 EST This invention refers to a novel process to obtain magnesium hydroxide and sodium sulfate from a solid raw material, which contains sodium and magnesium soluble salts, preferably in the form of sulfates, coming from a natural source or as a byproduct of an industrial process. The process consisting in the conditioning of the raw material to guarantee the correct concentrations of sodium and magnesium sulfates that is subjected to a salting-out crystallization when mixed with sodium sulfate obtaining sodium sulfate; the resulting solution is subjected to an alkali treatment to precipitate the magnesium hydroxide and the mother liquor is fed to a regeneration stage of the alkali used in the precipitation of the magnesium hydroxide as well in the sodium sulfate solution for the crystallization. The crystallization can be performed as a multistage process countercurrent to increase the purity of sodium sulfate. Full Article
ulfa Method for producing a coarse-grained ammonium sulfate product via crystallization and installation for operating the method By www.freepatentsonline.com Published On :: Tue, 25 Feb 2014 08:00:00 EST Method for the production of a coarse-grained ammonium sulphate product by crystallization and installation for carrying out the method from an ammonium sulphate solution in a DTB type crystallizer having an internal suspension circuit and a clarifying zone, from which a clarified partial flow of solution is constantly drawn off into an external circuit, is heated in a heat exchanger to dissolve the solids contained therein and is guided back as a clear solution into the lower region of the crystallizer. A fine crystal suspension flow is drawn off from the clarifying zone as a further partial flow and guided back into the internal circuit of the crystallization stage without any previous dissolution of the solid proportion contained therein. Full Article
ulfa Remnant lipoprotein metabolism: key pathways involving cell-surface heparan sulfate proteoglycans and apolipoprotein E By feedproxy.google.com Published On :: 1999-01-01 Robert W. MahleyJan 1, 1999; 40:1-16Reviews Full Article
ulfa Dextran Sulfate Protects Pancreatic {beta}-Cells, Reduces Autoimmunity and Ameliorates Type 1 Diabetes By diabetes.diabetesjournals.org Published On :: 2020-05-07T07:53:04-07:00 A failure in self-tolerance leads to autoimmune destruction of pancreatic β-cells and type 1 diabetes (T1D). Low molecular weight dextran sulfate (DS) is a sulfated semi-synthetic polysaccharide with demonstrated cytoprotective and immunomodulatory properties in vitro. However, whether DS can protect pancreatic β-cells, reduce autoimmunity and ameliorate T1D is unknown. Here we report that DS, but not dextran, protects human β-cells against cytokine-mediated cytotoxicity in vitro. DS also protects mitochondrial function and glucose-stimulated insulin secretion and reduces chemokine expression in human islets in a pro-inflammatory environment. Interestingly, daily treatment with DS significantly reduces diabetes incidence in pre-diabetic non-obese diabetic (NOD) mice, and most importantly, reverses diabetes in early-onset diabetic NOD mice. DS decreases β-cell death, enhances islet heparan sulfate (HS)/heparan sulfate proteoglycan (HSPG) expression and preserves β-cell mass and plasma insulin in these mice. DS administration also increases the expression of the inhibitory co-stimulatory molecule programmed death-1 (PD-1) in T-cells, reduces interferon-+ CD4+ and CD8+ T-cells and enhances the number of FoxP3+ cells. Collectively, these studies demonstrate that the action of one single molecule, DS, on β-cell protection, extracellular matrix preservation and immunomodulation can reverse diabetes in NOD mice highlighting its therapeutic potential for the treatment of T1D. Full Article
ulfa Trends in Adverse Reactions to Trimethoprim-Sulfamethoxazole By pediatrics.aappublications.org Published On :: 2012-12-03T00:07:43-08:00 Antimicrobials are a medication class frequently implicated in pediatric adverse drug reactions (ADRs). Trimethoprim-sulfamethoxazole (TMP-SMX) is long recognized as a contributor to the burden of these undesired and unpredictable events.TMP-SMX ADRs increased from 2000 to 2009, with the majority of children taking the antibiotic for skin and soft tissue infections. The significant increase in TMP-SMX prescribing for these infections may result in a continued increase of associated ADRs. (Read the full article) Full Article
ulfa Intravenous Magnesium Sulfate for Vaso-occlusive Episodes in Sickle Cell Disease By pediatrics.aappublications.org Published On :: 2013-11-25T00:07:07-08:00 Vaso-occlusive episodes (VOEs) are a common complication of sickle cell disease, resulting in morbidity. Magnesium is a vasodilator and has been shown to improve red blood cell hydration. Previous small studies have suggested that treatment with magnesium may decrease VOEs.Intravenous magnesium sulfate is well tolerated in relatively high doses but had no effect on the length of stay in hospital, pain scores, or cumulative analgesia used in children admitted with painful VOEs in sickle cell disease. (Read the full article) Full Article
ulfa Sulfamoyl Heteroarylcarboxylic Acids as Promising Metallo-{beta}-Lactamase Inhibitors for Controlling Bacterial Carbapenem Resistance By mbio.asm.org Published On :: 2020-03-17T01:30:15-07:00 ABSTRACT Production of metallo-β-lactamases (MBLs), which hydrolyze carbapenems, is a cause of carbapenem resistance in Enterobacteriaceae. Development of effective inhibitors for MBLs is one approach to restore carbapenem efficacy in carbapenem-resistant Enterobacteriaceae (CRE). We report here that sulfamoyl heteroarylcarboxylic acids (SHCs) can competitively inhibit the globally spreading and clinically relevant MBLs (i.e., IMP-, NDM-, and VIM-type MBLs) at nanomolar to micromolar orders of magnitude. Addition of SHCs restored meropenem efficacy against 17/19 IMP-type and 7/14 NDM-type MBL-producing Enterobacteriaceae to satisfactory clinical levels. SHCs were also effective against IMP-type MBL-producing Acinetobacter spp. and engineered Escherichia coli strains overproducing individual minor MBLs (i.e., TMB-2, SPM-1, DIM-1, SIM-1, and KHM-1). However, SHCs were less effective against MBL-producing Pseudomonas aeruginosa. Combination therapy with meropenem and SHCs successfully cured mice infected with IMP-1-producing E. coli and dually NDM-1/VIM-1-producing Klebsiella pneumoniae clinical isolates. X-ray crystallographic analyses revealed the inhibition mode of SHCs against MBLs; the sulfamoyl group of SHCs coordinated to two zinc ions, and the carboxylate group coordinated to one zinc ion and bound to positively charged amino acids Lys224/Arg228 conserved in MBLs. Preclinical testing revealed that the SHCs showed low toxicity in cell lines and mice and high stability in human liver microsomes. Our results indicate that SHCs are promising lead compounds for inhibitors of MBLs to combat MBL-producing CRE. IMPORTANCE Carbapenem antibiotics are the last resort for control of severe infectious diseases, bloodstream infections, and pneumonia caused by Gram-negative bacteria, including Enterobacteriaceae. However, carbapenem-resistant Enterobacteriaceae (CRE) strains have spread globally and are a critical concern in clinical settings because CRE infections are recognized as a leading cause of increased mortality among hospitalized patients. Most CRE produce certain kinds of serine carbapenemases (e.g., KPC- and GES-type β-lactamases) or metallo-β-lactamases (MBLs), which can hydrolyze carbapenems. Although effective MBL inhibitors are expected to restore carbapenem efficacy against MBL-producing CRE, no MBL inhibitor is currently clinically available. Here, we synthesized 2,5-diethyl-1-methyl-4-sulfamoylpyrrole-3-carboxylic acid (SPC), which is a potent inhibitor of MBLs. SPC is a remarkable lead compound for clinically useful MBL inhibitors and can potentially provide a considerable benefit to patients receiving treatment for lethal infectious diseases caused by MBL-producing CRE. Full Article
ulfa The Occurrence of Sulfated Salicinoids in Poplar and Their Formation by Sulfotransferase1 By www.plantphysiol.org Published On :: 2020-05-08T08:30:48-07:00 Salicinoids form a specific class of phenolic glycosides characteristic of the Salicaceae. Although salicinoids accumulate in large amounts and have been shown to be involved in plant defense, their biosynthesis is unclear. We identified two sulfated salicinoids, salicin-7-sulfate and salirepin-7-sulfate, in black cottonwood (Populus trichocarpa). Both compounds accumulated in high amounts in above-ground tissues including leaves, petioles, and stems, but were also found at lower concentrations in roots. A survey of salicin-7-sulfate and salirepin-7-sulfate in a subset of poplar (Populus sp.) and willow (Salix sp.) species revealed a broader distribution within the Salicaceae. To elucidate the formation of these compounds, we studied the sulfotransferase (SOT) gene family in P. trichocarpa (PtSOT). One of the identified genes, PtSOT1, was shown to encode an enzyme able to convert salicin and salirepin into salicin-7-sulfate and salirepin-7-sulfate, respectively. The expression of PtSOT1 in different organs of P. trichocarpa matched the accumulation of sulfated salicinoids in planta. Moreover, RNA interference-mediated knockdown of SOT1 in gray poplar (Populus x canescens) resulted in decreased levels of sulfated salicinoids in comparison to wild-type plants, indicating that SOT1 is responsible for their formation in planta. The presence of a nonfunctional SOT1 allele in black poplar (Populus nigra) was shown to correlate with the absence of salicin-7-sulfate and salirepin-7-sulfate in this species. Food choice experiments with leaves from wild-type and SOT1 knockdown trees suggest that sulfated salicinoids do not affect the feeding preference of the generalist caterpillar Lymantria dispar. A potential role of the sulfated salicinoids in sulfur storage and homeostasis is discussed. Full Article
ulfa Sulfotransferase1 Is the Enzymatic Hub of Sulfated Salicinoids in Poplar By www.plantphysiol.org Published On :: 2020-05-08T08:30:48-07:00 Full Article
ulfa Intrapartum Magnesium Sulfate By neoreviews.aappublications.org Published On :: 2020-05-01T01:00:20-07:00 Full Article
ulfa Endosulfan victims: Kerala owns up By indiatogether.org Published On :: Tue, 12 Sep 2006 00:00:00 +0000 The LDF government's recent payment of compensation to the victims is a great climb down, for this is the first time a Kerala government has conceded that endosulfan was the cause of the unusual and lethal health disorders that spread in Kasargode. Does this mean more for the victims to look forward to? P N Venugopal finds out. Full Article
ulfa Mammootty And Sulfath Celebrate 41st Wedding Anniversary: This Is How Mohanlal Wished The Couple By www.filmibeat.com Published On :: Wed, 06 May 2020 22:03:36 +0530 Mammootty and Sulfath, one of the most loved star couples of the Malayalam film industry are celebrating their 41st wedding anniversary today. As per the reports, the couple had a simple anniversary celebration this year with their immediate family members. However, Full Article
ulfa [ASAP] Synthesis of 3-<italic toggle="yes">O</italic>-Sulfated Disaccharide and Tetrasaccharide Standards for Compositional Analysis of Heparan Sulfate By feedproxy.google.com Published On :: Wed, 23 Oct 2019 04:00:00 GMT BiochemistryDOI: 10.1021/acs.biochem.9b00838 Full Article
ulfa [ASAP] Exploring the Parameter Space of <italic toggle="yes">p</italic>-Cresyl Sulfate Adsorption in Metal–Organic Frameworks By feedproxy.google.com Published On :: Thu, 07 May 2020 04:00:00 GMT ACS Applied Materials & InterfacesDOI: 10.1021/acsami.0c04203 Full Article
ulfa [ASAP] Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study By feedproxy.google.com Published On :: Thu, 30 Apr 2020 04:00:00 GMT The Journal of Organic ChemistryDOI: 10.1021/acs.joc.0c00441 Full Article
ulfa [ASAP] Photochemically Mediated Nickel-Catalyzed Synthesis of <italic toggle="yes">N</italic>-(Hetero)aryl Sulfamides By feedproxy.google.com Published On :: Mon, 04 May 2020 04:00:00 GMT The Journal of Organic ChemistryDOI: 10.1021/acs.joc.0c00139 Full Article
ulfa Efficient generation of sulfate radicals in Fe (II)/S (IV) system induced by WS2 nanosheets and examined by its intrinsic chemiluminescence By feeds.rsc.org Published On :: Chem. Commun., 2020, Accepted ManuscriptDOI: 10.1039/D0CC01999B, CommunicationTong Sun, Yingying Su, Houjing Liu, Hongjie Song, Yi LvIn this study, more 〖SO〗_4^( ∙-) and strong intrinsic chemiluminescence (CL) can be achieved through activating sulphite (〖SO〗_3^( 2-)) with ferrous ions (Fe2+) on the WS2 nanosheets with the thickness...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article